REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cm8_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMDVNPTLLF LKVPAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 M N 2.336 121.934 119.600 -0.004 0.000 2.327 2 M HA 0.170 4.650 4.480 -0.000 0.000 0.353 2 M C -1.196 175.101 176.300 -0.004 0.000 1.539 2 M CA 0.706 56.003 55.300 -0.004 0.000 1.039 2 M CB -0.194 32.403 32.600 -0.006 0.000 1.967 2 M HN 0.657 nan 8.290 nan 0.000 0.459 3 D N 5.542 125.940 120.400 -0.003 0.000 2.339 3 D HA 0.253 4.893 4.640 -0.000 0.000 0.241 3 D C -0.329 175.968 176.300 -0.005 0.000 1.183 3 D CA -0.157 53.841 54.000 -0.003 0.000 0.859 3 D CB 1.099 41.899 40.800 -0.001 0.000 1.067 3 D HN 0.421 nan 8.370 nan 0.000 0.484 4 V N 3.391 123.301 119.914 -0.006 0.000 2.740 4 V HA 0.088 4.208 4.120 -0.000 0.000 0.303 4 V C 0.782 176.871 176.094 -0.009 0.000 1.054 4 V CA -0.037 62.256 62.300 -0.010 0.000 1.106 4 V CB 0.558 32.373 31.823 -0.013 0.000 0.957 4 V HN 0.486 nan 8.190 nan 0.000 0.486 5 N N 5.289 123.981 118.700 -0.013 0.000 2.653 5 N HA 0.355 5.095 4.740 -0.000 0.000 0.261 5 N C -2.108 173.388 175.510 -0.023 0.000 1.216 5 N CA -1.639 51.406 53.050 -0.008 0.000 0.784 5 N CB 2.164 40.651 38.487 0.001 0.000 1.327 5 N HN 0.192 nan 8.380 nan 0.000 0.539 6 P HA -0.019 nan 4.420 nan 0.000 0.221 6 P C 0.868 178.105 177.300 -0.105 0.000 1.145 6 P CA 1.107 64.164 63.100 -0.072 0.000 0.795 6 P CB 0.350 32.020 31.700 -0.051 0.000 0.775 7 T N -0.447 114.103 114.554 -0.007 0.000 2.951 7 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 7 T C 1.641 176.378 174.700 0.062 0.000 1.073 7 T CA 0.645 62.803 62.100 0.097 0.000 1.134 7 T CB -0.632 68.332 68.868 0.160 0.000 0.884 7 T HN 0.120 nan 8.240 nan 0.000 0.479 8 L N 0.672 121.894 121.223 -0.001 0.000 2.261 8 L HA -0.040 4.300 4.340 -0.000 0.000 0.216 8 L C 2.306 179.141 176.870 -0.057 0.000 1.114 8 L CA 0.861 55.698 54.840 -0.004 0.000 0.777 8 L CB -0.760 41.292 42.059 -0.012 0.000 0.910 8 L HN 0.303 nan 8.230 nan 0.000 0.440 9 L N -0.907 120.206 121.223 -0.184 0.000 2.129 9 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 9 L C 2.113 178.837 176.870 -0.243 0.000 1.087 9 L CA 1.499 56.171 54.840 -0.279 0.000 0.757 9 L CB -0.458 41.316 42.059 -0.475 0.000 0.896 9 L HN 0.215 nan 8.230 nan 0.000 0.434 10 F N -0.911 119.039 119.950 -0.000 0.000 2.802 10 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 10 F C 1.978 177.778 175.800 -0.000 0.000 1.168 10 F CA -0.084 57.916 58.000 -0.000 0.000 1.433 10 F CB -0.092 38.908 39.000 -0.000 0.000 1.115 10 F HN 0.020 nan 8.300 nan 0.000 0.582 11 L N -0.057 121.241 121.223 0.125 0.000 2.275 11 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 11 L C 2.246 179.152 176.870 0.060 0.000 1.119 11 L CA 1.443 56.329 54.840 0.077 0.000 0.790 11 L CB -0.194 41.890 42.059 0.041 0.000 0.919 11 L HN 0.148 nan 8.230 nan 0.000 0.443 12 K N -1.142 119.288 120.400 0.051 0.000 2.410 12 K HA 0.140 4.460 4.320 -0.000 0.000 0.204 12 K C 0.390 177.023 176.600 0.054 0.000 1.268 12 K CA -0.026 56.282 56.287 0.034 0.000 0.896 12 K CB 0.677 33.179 32.500 0.004 0.000 1.401 12 K HN -0.138 nan 8.250 nan 0.000 0.479 13 V N 4.769 124.713 119.914 0.050 0.000 2.572 13 V HA 0.198 4.318 4.120 -0.000 0.000 0.291 13 V C -2.403 173.837 176.094 0.244 0.000 1.039 13 V CA -1.428 60.927 62.300 0.091 0.000 1.055 13 V CB 0.779 32.603 31.823 0.001 0.000 0.969 13 V HN 0.258 nan 8.190 nan 0.000 0.482 14 P HA 0.371 nan 4.420 nan 0.000 0.284 14 P C -0.192 177.205 177.300 0.161 0.000 1.253 14 P CA -0.239 62.949 63.100 0.147 0.000 0.800 14 P CB 0.810 32.553 31.700 0.073 0.000 0.961 15 A N 3.365 126.188 122.820 0.005 0.000 2.567 15 A HA 0.155 4.475 4.320 -0.000 0.000 0.236 15 A C 0.121 177.691 177.584 -0.023 0.000 1.088 15 A CA 0.796 52.730 52.037 -0.172 0.000 0.776 15 A CB -0.857 17.935 19.000 -0.346 0.000 1.033 15 A HN 0.698 nan 8.150 nan 0.000 0.513 16 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 16 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 16 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 16 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 16 Q HN 0.000 nan 8.270 nan 0.000 0.481